| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO[P@@](=O)([O-])O[P@@](=O)([O-])OCCCCCC[NH3+])O)O |
| Molar mass | 502.09918 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.67986 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.496773 |
| InChI | InChI=1/C15H26N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,17,19,22)/t10-,12+,13+,14+/m0/s1/f/h17,23H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2326.126579 |
| Input SMILES | [NH3+]CCCCCCO[P@@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)[O-])[O-] |
| Number of orbitals | 540 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C15H26N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,17,19,22)/t10-,12+,13+,14+/m0/s1 |
| Total Energy | -2326.096587 |
| Entropy | 3.192588D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2326.095642 |
| Standard InChI Key | InChIKey=UQHFFOVQRBKLBW-IGHBBLSQSA-N |
| Final Isomeric SMILES | NCCCCCCO[P](O)(=O)O[P]([O])(=O)OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O |
| SMILES | NCCCCCCO[P@](=O)(O[P@@]([O])(=O)OC[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O |
| Gibbs energy | -2326.190829 |
| Thermal correction to Energy | 0.526766 |
| Thermal correction to Enthalpy | 0.52771 |
| Thermal correction to Gibbs energy | 0.432523 |
